trans-(S)-2-(3-((S)-1-carboxy-5-(4-(((S)-3-(naphthalen-2-yl)-2-((4S)-4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)cyclohexanecarboxamido)propanamido)methyl)benzamido)pentyl)ureido)pentanedioic acid

ID: ALA5279223

Max Phase: Preclinical

Molecular Formula: C57H78N10O17

Molecular Weight: 1175.30

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CC[C@H](CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)cc1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C57H78N10O17/c68-47(33-64-21-23-65(34-49(71)72)25-27-67(36-51(75)76)28-26-66(24-22-64)35-50(73)74)59-31-37-10-16-42(17-11-37)53(78)61-46(30-39-12-13-40-5-1-2-6-43(40)29-39)54(79)60-32-38-8-14-41(15-9-38)52(77)58-20-4-3-7-44(55(80)81)62-57(84)63-45(56(82)83)18-19-48(69)70/h1-2,5-6,8-9,12-15,29,37,42,44-46H,3-4,7,10-11,16-28,30-36H2,(H,58,77)(H,59,68)(H,60,79)(H,61,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81)(H,82,83)(H2,62,63,84)/t37-,42-,44-,45-,46-/m0/s1

Standard InChI Key:  PYNMGIJGABHYOJ-GRTBUXBVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5279223

    ---

Associated Targets(Human)

FOLH1 Tclin Glutamate carboxypeptidase II (711 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1175.30Molecular Weight (Monoisotopic): 1174.5546AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Benešová M, Bauder-Wüst U, Schäfer M, Klika KD, Mier W, Haberkorn U, Kopka K, Eder M..  (2016)  Linker Modification Strategies To Control the Prostate-Specific Membrane Antigen (PSMA)-Targeting and Pharmacokinetic Properties of DOTA-Conjugated PSMA Inhibitors.,  59  (5): [PMID:26878194] [10.1021/acs.jmedchem.5b01210]

Source